Molecule

ID:131174

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃N₅O₆
Molecular Mass
321.33022
Exact Mass
321.16483348
Charge
0
InChI
InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m00/s1
InChIKey
RVEWUBJVAHOGKA-WOYAITHZSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)N.NC(=N)NCCC[C@@H](C(=O)O)N
Isomeric Smiles
C(C[C@@H](C(=O)O)N)CNC(=N)N.C(CC(=O)O)[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.4118378
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-6.0672293
LogD (pH = 7.4)
-4.8457246
Log P
-3.1559374
Molar Refractivity
53.9231
Polarizability
16.904032
Polar Surface Area
125.22
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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